PC-Compounds ::= {
  {
    id {
      id cid 60575296
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      element {
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        6,
        12,
        11,
        20,
        9,
        10,
        11,
        13,
        20,
        40,
        7,
        8,
        29,
        9,
        30,
        31,
        10,
        32,
        33,
        34,
        35,
        36,
        37,
        13,
        14,
        16,
        15,
        21,
        22,
        17,
        38,
        19,
        39,
        18,
        24,
        20,
        25,
        23,
        26,
        23,
        41,
        42,
        43,
        44,
        45,
        27,
        46,
        28,
        47,
        48,
        49,
        50,
        28,
        51,
        52
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { -31965, 10, -4 },
              { 17983, 10, -4 },
              { 51668, 10, -4 },
              { 3391, 10, -4 },
              { 34443, 10, -4 },
              { -22776, 10, -4 },
              { -10254, 10, -4 },
              { -19222, 10, -4 },
              { 416, 10, -4 },
              { -8266, 10, -4 },
              { 15884, 10, -4 },
              { -44276, 10, -4 },
              { 27463, 10, -4 },
              { -48723, 10, -4 },
              { 30758, 10, -4 },
              { -52401, 10, -4 },
              { 42262, 10, -4 },
              { 49567, 10, -4 },
              { -64971, 10, -4 },
              { 45481, 10, -4 },
              { -61292, 10, -4 },
              { -40167, 10, -4 },
              { -69417, 10, -4 },
              { 46107, 10, -4 },
              { 60569, 10, -4 },
              { -73659, 10, -4 },
              { 57096, 10, -4 },
              { 64299, 10, -4 },
              { -27118, 10, -4 },
              { -12868, 10, -4 },
              { -6308, 10, -4 },
              { -15888, 10, -4 },
              { -28103, 10, -4 },
              { -3083, 10, -4 },
              { 9361, 10, -4 },
              { -552, 10, -3 },
              { -11833, 10, -4 },
              { 25215, 10, -4 },
              { -49064, 10, -4 },
              { 31306, 10, -4 },
              { -64902, 10, -4 },
              { -31322, 10, -4 },
              { -36974, 10, -4 },
              { -45518, 10, -4 },
              { -79197, 10, -4 },
              { 4063, 10, -3 },
              { 66315, 10, -4 },
              { -79613, 10, -4 },
              { -67656, 10, -4 },
              { -80462, 10, -4 },
              { 60046, 10, -4 },
              { 72839, 10, -4 }
            },
            y {
              { 4484, 10, -4 },
              { -29059, 10, -4 },
              { -11341, 10, -4 },
              { -16188, 10, -4 },
              { -14986, 10, -4 },
              { -3926, 10, -4 },
              { 404, 10, -3 },
              { -15754, 10, -4 },
              { -5058, 10, -4 },
              { -24381, 10, -4 },
              { -19633, 10, -4 },
              { 6177, 10, -4 },
              { -11399, 10, -4 },
              { 18864, 10, -4 },
              { -764, 10, -4 },
              { -4962, 10, -4 },
              { 7339, 10, -4 },
              { 3863, 10, -4 },
              { -3414, 10, -4 },
              { -8064, 10, -4 },
              { 20411, 10, -4 },
              { 30899, 10, -4 },
              { 9273, 10, -4 },
              { 18552, 10, -4 },
              { 11507, 10, -4 },
              { -15321, 10, -4 },
              { 26178, 10, -4 },
              { 22664, 10, -4 },
              { -7821, 10, -4 },
              { 11999, 10, -4 },
              { 9073, 10, -4 },
              { -11991, 10, -4 },
              { -21847, 10, -4 },
              { -9411, 10, -4 },
              { 787, 10, -4 },
              { -324, 10, -2 },
              { -29097, 10, -4 },
              { 2053, 10, -4 },
              { -14861, 10, -4 },
              { -23194, 10, -4 },
              { 30225, 10, -4 },
              { 30482, 10, -4 },
              { 31478, 10, -4 },
              { 40182, 10, -4 },
              { 10614, 10, -4 },
              { 21466, 10, -4 },
              { 8948, 10, -4 },
              { -17384, 10, -4 },
              { -24175, 10, -4 },
              { -13729, 10, -4 },
              { 34878, 10, -4 },
              { 28638, 10, -4 }
            },
            z {
              { -9088, 10, -4 },
              { -14323, 10, -4 },
              { 2346, 10, -3 },
              { -1591, 10, -4 },
              { 8598, 10, -4 },
              { -2218, 10, -4 },
              { 1539, 10, -4 },
              { -11241, 10, -4 },
              { 7544, 10, -4 },
              { -5039, 10, -4 },
              { -6668, 10, -4 },
              { -3318, 10, -4 },
              { -2653, 10, -4 },
              { 403, 10, -4 },
              { -10074, 10, -4 },
              { -1193, 10, -4 },
              { -6006, 10, -4 },
              { 5482, 10, -4 },
              { 4652, 10, -4 },
              { 13383, 10, -4 },
              { 6249, 10, -4 },
              { -18, 10, -2 },
              { 8373, 10, -4 },
              { -13431, 10, -4 },
              { 9482, 10, -4 },
              { 6917, 10, -4 },
              { -9428, 10, -4 },
              { 1989, 10, -4 },
              { 7104, 10, -4 },
              { 8609, 10, -4 },
              { -7384, 10, -4 },
              { -21004, 10, -4 },
              { -13252, 10, -4 },
              { 16979, 10, -4 },
              { 9801, 10, -4 },
              { -11962, 10, -4 },
              { 4195, 10, -4 },
              { -18961, 10, -4 },
              { -4184, 10, -4 },
              { 13698, 10, -4 },
              { 921, 10, -3 },
              { 4636, 10, -4 },
              { -12259, 10, -4 },
              { 473, 10, -4 },
              { 1292, 10, -3 },
              { -22361, 10, -4 },
              { 18338, 10, -4 },
              { -2032, 10, -4 },
              { 9275, 10, -4 },
              { 15353, 10, -4 },
              { -15225, 10, -4 },
              { 5052, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "039C4E4000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 85529, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 40623, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10 15 18409731772799610787",
                  "10673678 19 18343308067251188980",
                  "10939801 23 18335703909781220172",
                  "11135609 201 18339918333042847084",
                  "11724838 91 18187364375975525526",
                  "12107183 9 18263066761730797058",
                  "12422481 6 17896029966961607628",
                  "12596602 18 17894345562671842313",
                  "12760667 363 8358265834544799647",
                  "13533116 47 17168141192215782250",
                  "13782708 43 14490468668924640377",
                  "14251764 75 18117566339043202612",
                  "14294032 229 17916023640925307799",
                  "14461889 52 18334583472787454467",
                  "1454969 45 18342173397939182015",
                  "14849402 71 18337676437720094049",
                  "15183329 4 16988843873897597553",
                  "15188451 53 13551467077329297287",
                  "15419008 145 18115294580727307328",
                  "15475509 35 15792280498448353978",
                  "15475509 8 13758082896016899235",
                  "15510800 12 12180106667475052264",
                  "16760501 71 18334016128749926221",
                  "18222031 100 12035734193029397686",
                  "18608769 82 18270964669400360219",
                  "19377110 9 18333447651611360219",
                  "19611394 137 18043826479329187163",
                  "19958102 18 10879705439199096977",
                  "20028762 73 11963391851360878544",
                  "21315764 119 12319740271503526385",
                  "21641784 216 16630252407030892089",
                  "22061861 79 11383829355469897137",
                  "22122407 14 18188500197552617472",
                  "22149856 69 18129679521486428163",
                  "23559900 14 18126289640358323758",
                  "25269216 80 16271633616226236117",
                  "2748736 6 18342167830970839877",
                  "2838139 119 18201428208143041652",
                  "29717793 49 11455893572473879002",
                  "3246875 12 18411985788673865763",
                  "3472631 163 18271810167966717596",
                  "34797466 226 17988372489985946597",
                  "3663271 9 18186801370567207969",
                  "3680242 22 18335419037273641064",
                  "397830 11 17749117711715007715",
                  "4073 2 18408893923839293323",
                  "4340502 62 17240481420660542066",
                  "44249763 50 17345741014329684958",
                  "44317340 157 17632019658589540887",
                  "5104073 3 18040436594269488619",
                  "5219985 13 18201719556907103607",
                  "5364581 5 18335145285075675913",
                  "550186 72 18410856543331352629",
                  "57307002 182 16950851413482934604",
                  "5951187 136 18200602518325037396",
                  "7808743 9 18341327881042929662",
                  "7970288 3 8862678893074623820",
                  "960060 61 11815886868972855846"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 54866, 10, -2 },
                  { 2056, 10, -2 },
                  { 3, 10, 0 },
                  { 129, 10, -2 },
                  { 1199, 10, -2 },
                  { 6, 10, -1 },
                  { -26, 10, -2 },
                  { 1094, 10, -2 },
                  { -547, 10, -2 },
                  { -47, 10, -2 },
                  { 66, 10, -2 },
                  { -167, 10, -2 },
                  { -31, 10, -2 },
                  { -117, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1192695, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 2978, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              108,
              79,
              42,
              161,
              54,
              180,
              48,
              165,
              179,
              136,
              146,
              105,
              131,
              10,
              110,
              130,
              125,
              177,
              185,
              182,
              135,
              64,
              164,
              112,
              104,
              127,
              95,
              88,
              97,
              118,
              101,
              69,
              33,
              159,
              142,
              55,
              178,
              34,
              174,
              157,
              86,
              183,
              103,
              91,
              149,
              58,
              100,
              46,
              176,
              152,
              172,
              29,
              87,
              35,
              12,
              65,
              150,
              7,
              171,
              181,
              126,
              30,
              81,
              145,
              167,
              120,
              27,
              53,
              139,
              122,
              147,
              83,
              173,
              28,
              71,
              160,
              94,
              116,
              158,
              134,
              77,
              115,
              11,
              73,
              166,
              66,
              99,
              45,
              113,
              184,
              75,
              133,
              106,
              57,
              60,
              132,
              19,
              186,
              154,
              85,
              169,
              63,
              38,
              76,
              114,
              84,
              31,
              90,
              140,
              24,
              74,
              117,
              138,
              144,
              162,
              14,
              52,
              41,
              49,
              70,
              39,
              96,
              175,
              128,
              32,
              50,
              148,
              59,
              3,
              18,
              151,
              25,
              82,
              121,
              56,
              37,
              93,
              137,
              40,
              123,
              22,
              98,
              15,
              111,
              143,
              13,
              156,
              80,
              9,
              109,
              168,
              20,
              141,
              23,
              61,
              107,
              26,
              67,
              129,
              163,
              72,
              21,
              170,
              102,
              119,
              17,
              51,
              43,
              153,
              44,
              124,
              78,
              68,
              2,
              8,
              155,
              47,
              16,
              62,
              89,
              92,
              36,
              6,
              5,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "35",
          "1 -0.36",
          "10 0.3",
          "11 0.62",
          "12 0.08",
          "13 0.12",
          "14 -0.14",
          "15 -0.18",
          "16 -0.15",
          "17 0.03",
          "18 0.09",
          "19 -0.14",
          "2 -0.57",
          "20 0.54",
          "21 -0.15",
          "22 0.14",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.14",
          "27 -0.15",
          "28 -0.15",
          "3 -0.57",
          "38 0.15",
          "39 0.15",
          "4 -0.66",
          "40 0.37",
          "41 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.54",
          "51 0.15",
          "52 0.15",
          "6 0.28",
          "9 0.3"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 52, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "6 12 14 16 19 21 23 rings",
          "6 17 18 24 25 27 28 rings",
          "6 4 6 7 8 9 10 rings",
          "6 5 13 15 17 18 20 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}